LIPID MAPS

Structure Database (LMSD)

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Common Name

11,12-DiHETE

Systematic Name

(+/-)-11,12-dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid

Synonyms

LM ID

LMFA03060079

Formula

C₂₀H₃₂O₄

Exact Mass

Calculate m/z

336.23006

Sum Composition

FA 20:4;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

DNPZYIPMAWRQQE-BVILWSOJSA-N

InChi (Click to copy)

InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/b4-3-,8-6-,12-9-,13-10-

SMILES (Click to copy)

C(CCC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC)(=O)O

References

Other Databases

CHEBI ID

165278

PubChem CID

16061121

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 0

Aromatic Rings 0

Rotatable Bonds 14

Van der Waals Molecular Volume 376.52

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 4.73

Molar Refractivity 99.84

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